利用倾斜溅射的方法制备了非晶Co Fe B磁性薄膜,研究了倾斜溅射对非晶Co Fe B磁性薄膜条纹磁畴结构、面内静态磁各向异性、面内转动磁各向异性、垂直磁各向异性的影响规律。结果表明,倾斜溅射可以有效地降低Co Fe B非晶薄膜条纹磁畴结构出现的临界厚度,无倾斜溅射时,Co Fe B薄膜出现条纹磁畴结构的临界厚度大于240 nm,倾斜溅射时,出现条纹磁畴结构的临界厚度小于240 nm。磁性测试结果表明,对于具有条纹磁畴结构的Co Fe B薄膜,倾斜溅射不仅可以提高磁性薄膜的面内静态磁各向异性的强度,同时还可以增强面内转动磁各向异性与垂直磁各向异性的强度。随着倾斜溅射角度的逐渐增大,磁各向异性的强度均呈现增大的趋势。XRD和TEM观测结果证明,Co Fe B薄膜趋于非晶结构,同时,SEM观察结果表明,Co Fe B薄膜虽然不存在长程有序的晶体结构,但依然可以形成柱状结构,由于倾斜溅射技术,形成的柱状结构呈倾斜状态,从而增强了薄膜的垂直磁各向异性,导致条纹磁畴结构的出现。
Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibrium molecular dynamics （MD） simulations have become mature and are nowadays routinely applied in the community of computational chemistry. On the contrary, nonequilibrinm MD simulation methods have attracted less attention, despite their underlying rigor in mathematics and potential advantage in efficiency. In this work, the equilibrium and nonequilibrium simulation methods are compared in terms of accuracy and convergence rate in the calculations of relative binding free energies. The proteins studied are T4-lysozyme mutant L99A and COX-2. For each protein, two ligands are studied. The results show that the noneqnilibrium simulation method can be competitively as accurate as the equilibrium method, and the former is more efficient than the latter by considering the convergence rate with respect to the cost of wall clock time. In addition, Bennett acceptance ratio, which is a bidirectional post-processing method, converges faster than the unidirectional Jarzynski equality for the nonequilibrium simulations.
